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B2CrNb2_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CrNb2
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.999
Chi20.0253
Rwp/Wr3.1057
Statusaccepted
Valid Structures10
Candidates229
Total Time30m 39.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs102
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
48 1 33 203.6 0.0056 90 16 0.280 2.982 11.922 5.725 49 1 33 203.6 0.0056 90 18 0.296 11.922 5.725 2.982 50 1 31 203.6 0.0055 70 25 0.303 11.922 2.982 5.725 51 2 59 203.6 0.0055 73 25 0.310 11.922 5.725 2.982 52 1 19 203.6 0.0056 90 21 0.318 5.725 2.982 11.922 53 2 63 463.9 0.0017 272 8 0.334 5.334 20.627 4.216 54 1 28 203.6 0.0055 86 25 0.336 5.725 11.922 2.982 55 2 59 203.6 0.0055 91 25 0.346 5.725 11.922 2.982 56 5 62 464.3 0.0003 700 20 0.380 11.922 6.529 5.965 57 5 62 464.3 0.0003 700 20 0.380 5.965 6.529 11.922 58 1 28 203.6 0.0056 116 24 0.386 2.982 11.922 5.725 59 5 62 464.3 0.0003 730 20 0.388 11.922 5.965 6.529 60 2 63 463.9 0.0082 88 10 0.392 20.627 4.216 5.334 61 1 31 203.6 0.0056 130 23 0.400 5.725 11.922 2.982 62 1 26 203.6 0.0056 130 24 0.409 5.725 11.922 2.982 63 1 31 203.6 0.0055 130 25 0.413 5.725 2.982 11.922 64 1 31 203.6 0.0056 160 23 0.444 2.982 11.922 5.725 65 2 59 203.6 0.0056 163 23 0.448 5.725 2.982 11.922 66 3 57 203.6 0.0056 196 19 0.449 5.725 11.922 2.982 67 1 26 203.6 0.0055 160 25 0.458 2.982 5.725 11.922 68 1 26 203.6 0.0055 160 25 0.458 2.982 11.922 5.725 69 2 59 203.6 0.0056 172 23 0.461 2.982 5.725 11.922 70 2 25 203.6 0.0055 168 25 0.470 5.725 11.922 2.982 71 2 60 463.9 0.0018 252 18 0.471 20.627 5.334 4.216 72 5 62 203.6 0.0056 283 16 0.497 2.982 5.725 11.922 73 2 60 463.9 0.0017 312 17 0.506 5.334 20.627 4.216 74 5 62 464.6 0.0005 640 24 0.511 6.529 8.442 8.429 75 2 25 203.6 0.0055 204 25 0.518 2.982 11.922 5.725 76 5 62 464.6 0.0005 700 26 0.555 8.442 6.529 8.429 77 1 64 927.1 0.0028 135 16 0.558 20.627 5.334 8.425 78 3 55 203.6 0.0055 240 25 0.561 5.725 11.922 2.982 79 3 55 203.6 0.0055 240 25 0.561 11.922 5.725 2.982 80 1 61 466.2 0.0065 145 16 0.571 5.334 4.212 20.751 81 1 61 466.2 0.0065 145 16 0.571 4.212 20.751 5.334 82 1 61 466.2 0.0065 145 16 0.571 20.751 5.334 4.212 83 5 62 203.6 0.0056 340 18 0.576 11.922 2.982 5.725 84 2 25 203.6 0.0055 276 25 0.602 5.725 2.982 11.922 85 2 63 463.9 0.0130 208 7 0.618 5.334 4.216 20.627 86 1 64 927.1 0.0028 195 16 0.671 5.334 20.627 8.425 87 2 60 466.2 0.0065 248 14 0.702 5.334 4.212 20.751 88 5 62 463.9 0.0018 560 19 0.720 4.216 20.627 5.334 89 2 63 463.9 0.0082 280 11 0.731 4.216 20.627 5.334 90 2 60 463.9 0.0076 248 16 0.792 20.627 4.216 5.334 91 4 64 463.9 0.0130 362 7 0.815 5.334 4.216 20.627 92 2 60 463.9 0.0076 312 18 0.939 4.216 20.627 5.334 93 5 62 463.9 0.0017 1040 19 0.973 20.627 4.216 5.334 94 5 62 463.9 0.0017 1010 21 1.006 4.216 5.334 20.627 95 1 61 465.9 0.0340 145 14 1.040 5.325 20.751 4.216 96 1 61 465.9 0.0340 145 14 1.040 20.751 4.216 5.325 97 1 61 465.9 0.0340 145 14 1.040 4.216 5.325 20.751 98 5 62 463.9 0.0018 1040 23 1.076 5.334 4.216 20.627 99 4 64 465.9 0.0419 426 4 1.119 5.325 20.751 4.216 100 5 62 463.9 0.0076 560 18 1.259 5.334 20.627 4.216 101 2 60 465.9 0.0340 252 13 1.324 4.216 5.325 20.751 102 5 62 465.9 0.0047 1010 18 1.401 20.751 5.325 4.216 [Pair 1/102] vol=116.1 ų, spg=83, dims= 5.963 3.264: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['4j'], ['1b', '1a'], ['4j']] [Pair 2/102] vol=116.1 ų, spg=123, dims= 5.963 3.264: 2 WP choices. WP #1: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['2g', '1c', '1b'], ['2g'], ['2h', '2h']] WP #2: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['2h', '2h'], ['2g'], ['2g', '1c', '1b']] [Pair 3/102] vol=116.1 ų, spg=115, dims= 5.963 3.264: 2 WP choices. WP #1: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['2g', '1d', '1c'], ['2g'], ['4k']] WP #2: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['4k'], ['2g'], ['2g', '1d', '1c']] [Pair 4/102] vol=116.1 ų, spg=127, dims= 5.963 3.264: 3 WP choices. WP #1: spg=127, count=12, dof=2, n_wps=3, wyckoff=[['4h'], ['2a'], ['4g']] ID 1-3: * 10 4 127 P4/mbm 7.42 4h 2a 4g , vol=116.1 ų 0.772, -7.884, 0.198, 0.465 61.596, 0.605, 9.944, -25.7, 15.7s [best-energy-ok] ID 2-4: * 10 4 127 P4/mbm 7.42 4h 2a 4g , vol=116.1 ų 0.789, -7.914, 0.224, 0.111 58.825, 0.640, 9.069, -24.4, 7.8s [best-energy-ok] ID 3-5: * 10 4 127 P4/mbm 7.42 4h 2a 4g , vol=116.1 ų 0.789, -7.915, 0.222, 0.014 58.812, 0.640, 9.065, -24.4, 7.7s [best-energy-ok] ID 4-8: * 10 4 127 P4/mbm 7.42 4h 2a 4g , vol=116.1 ų 0.789, -7.914, 0.223, 0.064 58.832, 0.639, 9.071, -24.4, 7.8s ID 5-9: * 10 4 127 P4/mbm 7.42 4h 2a 4g , vol=116.1 ų 0.789, -7.915, 0.222, 0.014 58.812, 0.640, 9.065, -24.4, 7.7s Metrics: Wr=58.8116, R2=0.6397, Chi2=9.0654, score=-24.3782, accepted=False, E=-7.9146, dE=0.0000 Final refinement results: Wr=58.8116, R2=0.6397, Chi2=9.0654 Best structure saved to 0510/cifs/Match_B2CrNb2_127.cif WP #2: spg=127, count=12, dof=2, n_wps=3, wyckoff=[['4g'], ['2a'], ['4h']] ID 6-3: * 10 4 127 P4/mbm 7.42 4g 2a 4h , vol=116.1 ų 0.981, -9.230, 0.004, 0.069 3.108, 0.999, 0.025, 0.3, 1.7s [best-energy-ok] ID 7-4: * 10 4 127 P4/mbm 7.42 4g 2a 4h , vol=116.1 ų 0.981, -9.230, 0.004, 0.050 3.107, 0.999, 0.025, 0.3, 1.7s [best-energy-ok] ID 8-5: * 10 4 127 P4/mbm 7.42 4g 2a 4h , vol=116.1 ų 0.982, -9.229, 0.004, 0.067 3.106, 0.999, 0.025, 0.3, 1.6s [best-energy-ok] ID 9-8: * 10 4 127 P4/mbm 7.42 4g 2a 4h , vol=116.1 ų 0.981, -9.230, 0.004, 0.070 3.108, 0.999, 0.025, 0.3, 4.0s ID 10-9: * 10 4 127 P4/mbm 7.42 4g 2a 4h , vol=116.1 ų 0.982, -9.229, 0.004, 0.067 3.106, 0.999, 0.025, 0.3, 1.8s Metrics: Wr=3.1057, R2=0.9990, Chi2=0.0253, score=0.2511, accepted=True, E=-9.2294, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.1057, R2=0.9990, Chi2=0.0253 Best structure saved to 0510/cifs/Match_B2CrNb2_127.cif Accepted solution: spg=127, Wr=3.1057, R2=0.9990, Chi2=0.0253, score=0.2511, E=-9.2294, dE=0.0003, Good fit found early: spg=127, R2=0.9990, Chi2=0.0253, dE_global=0.0003. Stopping search after pair 4/102 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 17.3s 2) Structure inference: 18m 21.7s Total: 30m 39.0s Best solution: spg=127, Wr=3.1057, R2=0.9990, Chi2=0.0253, score=0.2511, E=-9.2294, dE=0.0003, Return best result in spg=127. Best inferred-SG score observed: 0.2511